FMO DATABASE

FMODB ID: P72KX

Calculation Name: 3UP2-A-Xray8

Preferred Name: Serine/threonine-protein kinase Aurora-A

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid

ligand 3-letter code: 0C8

PDB ID: 3UP2

Chain ID: A

ChEMBL ID: CHEMBL4722

UniProt ID: O14965

Base Structure: X-ray

Registration Date: 2017-03-09

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandCharge	0C8=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3796762.796085
FMO2-HF: Nuclear repulsion	3690802.175705
FMO2-HF: Total energy	-105960.620381
FMO2-MP2: Total energy	-106274.579735

3D Structure

Snapshot

Ligand structure

0C8

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-278.996	-251.087	82.405	-36.374	-73.942	-0.158

Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C8)

Summations of interaction energy for fragment #261(A:1:0C8)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-278.996	-251.087	82.405	-36.374	-73.942	0.158

Interaction energy analysis for fragmet #261(A:1:0C8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.843 / q_NPA : -0.934

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	128	TRP	1	0.798	0.888	14.911	-12.555	-12.555	0.000	0.000	0.000	0.000
2	A	129	ALA	0	0.098	0.043	17.328	-0.246	-0.246	0.000	0.000	0.000	0.000
3	A	130	LEU	0	0.026	0.014	14.417	0.409	0.409	0.000	0.000	0.000	0.000
4	A	131	GLU	-1	-0.919	-0.950	16.656	12.358	12.358	0.000	0.000	0.000	0.000
5	A	132	ASP	-1	-0.791	-0.904	16.372	12.688	12.688	0.000	0.000	0.000	0.000
6	A	133	PHE	0	-0.061	-0.031	11.795	0.392	0.392	0.000	0.000	0.000	0.000
7	A	134	GLU	-1	-0.866	-0.894	14.875	15.989	15.989	0.000	0.000	0.000	0.000
8	A	135	ILE	0	0.003	-0.007	10.995	1.201	1.201	0.000	0.000	0.000	0.000
9	A	136	GLY	0	0.008	0.001	10.927	-0.942	-0.942	0.000	0.000	0.000	0.000
10	A	137	ARG	1	0.862	0.919	2.000	-114.537	-110.276	10.382	-7.540	-7.104	0.109
11	A	138	PRO	0	0.003	-0.010	7.092	1.207	1.207	0.000	0.000	0.000	0.000
12	A	139	LEU	0	-0.042	-0.015	2.370	-2.495	3.469	3.896	-2.261	-7.599	0.024
13	A	140	GLY	0	0.039	0.016	2.307	3.324	6.277	2.849	-2.450	-3.352	-0.016
14	A	141	LYS	1	0.917	0.987	2.860	-30.707	-29.250	0.735	0.493	-2.685	0.011
15	A	142	GLY	0	0.109	0.003	4.691	0.143	0.286	0.001	-0.036	-0.109	0.000
16	A	143	LYS	1	0.878	0.940	7.210	-19.263	-19.263	0.000	0.000	0.000	0.000
17	A	144	PHE	0	0.060	0.049	8.695	-0.587	-0.587	0.000	0.000	0.000	0.000
18	A	145	GLY	0	0.021	0.002	9.771	-1.310	-1.310	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.056	-0.019	7.112	1.201	1.201	0.000	0.000	0.000	0.000
20	A	147	VAL	0	0.025	0.014	2.395	-6.706	-4.703	5.297	-1.557	-5.743	0.015
21	A	148	TYR	0	0.003	0.012	4.785	3.130	3.464	-0.001	-0.011	-0.322	0.000
22	A	149	LEU	0	0.049	0.041	5.109	-0.484	-0.484	0.000	0.000	0.000	0.000
23	A	150	ALA	0	-0.034	-0.024	7.555	-2.013	-2.013	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.846	0.912	9.674	-16.829	-16.829	0.000	0.000	0.000	0.000
25	A	152	GLU	-1	-0.787	-0.888	12.307	13.324	13.324	0.000	0.000	0.000	0.000
26	A	153	LYS	1	0.878	0.938	14.078	-14.161	-14.161	0.000	0.000	0.000	0.000
27	A	154	GLN	0	-0.021	-0.010	17.702	-0.587	-0.587	0.000	0.000	0.000	0.000
28	A	155	SER	0	-0.067	-0.039	15.428	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	156	LYS	1	0.917	0.945	15.936	-13.592	-13.592	0.000	0.000	0.000	0.000
30	A	157	PHE	0	0.013	0.015	8.924	0.904	0.904	0.000	0.000	0.000	0.000
31	A	158	ILE	0	-0.006	0.002	8.338	0.353	0.353	0.000	0.000	0.000	0.000
32	A	159	LEU	0	-0.019	-0.032	6.087	-0.414	-0.414	0.000	0.000	0.000	0.000
33	A	160	ALA	0	0.015	0.010	2.754	1.574	2.641	0.827	-0.612	-1.282	0.004
34	A	161	LEU	0	-0.004	0.004	4.798	-3.554	-3.362	-0.001	-0.009	-0.182	0.000
35	A	162	LYS	1	0.941	0.980	4.221	-19.998	-19.679	-0.001	-0.016	-0.301	0.000
36	A	163	VAL	0	-0.003	-0.001	6.592	-2.077	-2.077	0.000	0.000	0.000	0.000
37	A	164	LEU	0	-0.010	-0.003	8.927	0.504	0.504	0.000	0.000	0.000	0.000
38	A	165	PHE	0	0.039	-0.006	11.475	-0.734	-0.734	0.000	0.000	0.000	0.000
39	A	166	LYS	1	0.894	0.973	15.023	-12.470	-12.470	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.088	0.042	17.542	-0.317	-0.317	0.000	0.000	0.000	0.000
41	A	168	GLN	0	-0.052	-0.045	14.713	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.060	-0.021	12.989	0.093	0.093	0.000	0.000	0.000	0.000
43	A	170	GLU	-1	-0.864	-0.925	16.811	11.115	11.115	0.000	0.000	0.000	0.000
44	A	171	LYS	1	0.846	0.938	20.079	-11.359	-11.359	0.000	0.000	0.000	0.000
45	A	172	ALA	0	-0.011	-0.027	17.824	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	173	GLY	0	0.017	0.030	19.124	0.076	0.076	0.000	0.000	0.000	0.000
47	A	174	VAL	0	-0.010	0.005	14.577	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	175	GLU	-1	-0.853	-0.937	15.716	11.519	11.519	0.000	0.000	0.000	0.000
49	A	176	HIS	0	0.013	-0.002	17.104	0.164	0.164	0.000	0.000	0.000	0.000
50	A	177	GLN	0	-0.050	-0.030	12.871	-0.539	-0.539	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.022	0.021	10.664	0.236	0.236	0.000	0.000	0.000	0.000
52	A	179	ARG	1	0.930	0.971	12.990	-12.209	-12.209	0.000	0.000	0.000	0.000
53	A	180	ARG	1	0.999	1.006	14.253	-11.264	-11.264	0.000	0.000	0.000	0.000
54	A	181	GLU	-1	-0.878	-0.924	7.152	17.614	17.614	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.041	-0.038	11.226	0.136	0.136	0.000	0.000	0.000	0.000
56	A	183	GLU	-1	-0.966	-0.989	12.523	11.189	11.189	0.000	0.000	0.000	0.000
57	A	184	ILE	0	0.078	0.031	12.513	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	185	GLN	0	-0.061	-0.047	5.900	-0.246	-0.246	0.000	0.000	0.000	0.000
59	A	186	SER	0	-0.082	-0.033	11.378	0.048	0.048	0.000	0.000	0.000	0.000
60	A	187	HIS	0	-0.064	-0.031	12.741	-0.468	-0.468	0.000	0.000	0.000	0.000
61	A	188	LEU	0	-0.039	0.002	11.663	-0.401	-0.401	0.000	0.000	0.000	0.000
62	A	189	ARG	1	0.825	0.907	12.711	-12.255	-12.255	0.000	0.000	0.000	0.000
63	A	190	HIS	0	0.080	0.036	12.817	-0.082	-0.082	0.000	0.000	0.000	0.000
64	A	191	PRO	0	0.040	0.032	11.940	0.665	0.665	0.000	0.000	0.000	0.000
65	A	192	ASN	0	0.025	0.008	11.374	0.128	0.128	0.000	0.000	0.000	0.000
66	A	193	ILE	0	-0.035	-0.009	9.749	0.422	0.422	0.000	0.000	0.000	0.000
67	A	194	LEU	0	-0.047	-0.001	2.288	-1.042	-0.143	1.365	-0.509	-1.755	-0.001
68	A	195	ARG	1	0.954	0.967	6.645	-15.697	-15.697	0.000	0.000	0.000	0.000
69	A	196	LEU	0	0.002	0.015	6.099	0.552	0.552	0.000	0.000	0.000	0.000
70	A	197	TYR	0	-0.055	-0.034	7.165	-0.610	-0.610	0.000	0.000	0.000	0.000
71	A	198	GLY	0	0.030	0.010	10.342	-0.830	-0.830	0.000	0.000	0.000	0.000
72	A	199	TYR	0	-0.025	-0.014	10.655	0.745	0.745	0.000	0.000	0.000	0.000
73	A	200	PHE	0	-0.001	0.003	12.547	-0.685	-0.685	0.000	0.000	0.000	0.000
74	A	201	HIS	0	0.025	0.005	14.566	0.700	0.700	0.000	0.000	0.000	0.000
75	A	202	ASP	-1	-0.734	-0.863	17.063	13.225	13.225	0.000	0.000	0.000	0.000
76	A	203	ALA	0	-0.012	-0.010	19.811	-0.169	-0.169	0.000	0.000	0.000	0.000
77	A	204	THR	0	-0.024	-0.023	19.323	0.071	0.071	0.000	0.000	0.000	0.000
78	A	205	ARG	1	0.894	0.966	14.484	-14.617	-14.617	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.009	-0.012	12.508	-0.625	-0.625	0.000	0.000	0.000	0.000
80	A	207	TYR	0	-0.020	-0.014	10.776	1.319	1.319	0.000	0.000	0.000	0.000
81	A	208	LEU	0	0.009	-0.005	6.896	-0.854	-0.854	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.003	0.004	7.073	1.429	1.429	0.000	0.000	0.000	0.000
83	A	210	LEU	0	0.005	-0.010	2.608	-2.021	-0.961	0.245	-0.213	-1.092	-0.002
84	A	211	GLU	-1	-0.779	-0.890	4.535	20.826	21.321	0.000	-0.143	-0.350	0.000
85	A	212	TYR	0	-0.023	-0.006	2.157	-9.524	-5.601	5.674	-3.650	-5.947	-0.020
86	A	213	ALA	0	0.014	-0.001	1.984	-9.516	-12.693	11.865	-3.749	-4.939	0.030
87	A	214	PRO	0	0.019	-0.002	1.677	-10.713	-18.616	20.478	-7.086	-5.490	-0.074
88	A	215	LEU	0	-0.013	0.003	3.524	4.664	5.727	0.047	-0.316	-0.794	-0.002
89	A	216	GLY	0	0.001	0.008	2.582	3.989	5.319	6.833	-3.782	-4.382	0.013
90	A	217	THR	0	0.000	-0.006	3.165	-8.566	-10.237	0.321	4.177	-2.827	0.004
91	A	218	VAL	0	0.076	0.029	5.364	0.434	0.619	-0.001	-0.011	-0.173	0.000
92	A	219	TYR	0	0.033	0.018	6.741	-1.151	-1.151	0.000	0.000	0.000	0.000
93	A	220	ARG	1	0.907	0.959	2.794	-90.426	-86.197	1.504	-2.422	-3.311	0.025
94	A	221	GLU	-1	-0.846	-0.922	6.861	28.112	28.112	0.000	0.000	0.000	0.000
95	A	222	LEU	0	0.008	0.008	9.205	-2.134	-2.134	0.000	0.000	0.000	0.000
96	A	223	GLN	0	-0.015	-0.009	9.796	-2.679	-2.679	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.821	0.927	9.243	-32.591	-32.591	0.000	0.000	0.000	0.000
98	A	225	LEU	0	-0.021	-0.013	11.471	-1.621	-1.621	0.000	0.000	0.000	0.000
99	A	226	SER	0	-0.063	0.000	14.072	-1.831	-1.831	0.000	0.000	0.000	0.000
100	A	227	LYS	1	0.924	0.937	16.040	-14.848	-14.848	0.000	0.000	0.000	0.000
101	A	228	PHE	0	-0.034	-0.015	12.154	0.458	0.458	0.000	0.000	0.000	0.000
102	A	229	ASP	-1	-0.843	-0.911	17.980	14.614	14.614	0.000	0.000	0.000	0.000
103	A	230	GLU	-1	-0.771	-0.870	20.972	11.900	11.900	0.000	0.000	0.000	0.000
104	A	231	GLN	0	0.035	0.031	22.320	0.346	0.346	0.000	0.000	0.000	0.000
105	A	232	ARG	1	0.883	0.947	12.752	-21.527	-21.527	0.000	0.000	0.000	0.000
106	A	233	THR	0	-0.047	-0.029	17.416	0.808	0.808	0.000	0.000	0.000	0.000
107	A	234	ALA	0	0.009	0.011	18.045	0.191	0.191	0.000	0.000	0.000	0.000
108	A	235	THR	0	0.041	0.029	16.958	-0.228	-0.228	0.000	0.000	0.000	0.000
109	A	236	TYR	0	-0.011	-0.006	12.430	0.667	0.667	0.000	0.000	0.000	0.000
110	A	237	ILE	0	-0.020	-0.018	14.987	0.020	0.020	0.000	0.000	0.000	0.000
111	A	238	THR	0	0.030	0.009	17.181	-0.421	-0.421	0.000	0.000	0.000	0.000
112	A	239	GLU	-1	-0.856	-0.931	14.208	17.887	17.887	0.000	0.000	0.000	0.000
113	A	240	LEU	0	-0.038	-0.026	11.454	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	241	ALA	0	0.018	0.002	14.308	-0.419	-0.419	0.000	0.000	0.000	0.000
115	A	242	ASN	0	-0.020	-0.023	17.453	-0.943	-0.943	0.000	0.000	0.000	0.000
116	A	243	ALA	0	0.006	0.000	12.959	-0.426	-0.426	0.000	0.000	0.000	0.000
117	A	244	LEU	0	0.019	0.002	12.789	-0.292	-0.292	0.000	0.000	0.000	0.000
118	A	245	SER	0	0.024	0.020	15.807	-0.610	-0.610	0.000	0.000	0.000	0.000
119	A	246	TYR	0	0.005	0.014	15.748	-0.391	-0.391	0.000	0.000	0.000	0.000
120	A	247	CYS	0	-0.033	-0.004	13.605	-0.194	-0.194	0.000	0.000	0.000	0.000
121	A	248	HIS	0	-0.002	-0.021	16.417	-0.632	-0.632	0.000	0.000	0.000	0.000
122	A	249	SER	0	-0.092	-0.044	19.466	-0.480	-0.480	0.000	0.000	0.000	0.000
123	A	250	LYS	1	0.889	0.942	18.132	-10.912	-10.912	0.000	0.000	0.000	0.000
124	A	251	ARG	1	0.896	0.953	20.313	-9.488	-9.488	0.000	0.000	0.000	0.000
125	A	252	VAL	0	-0.017	0.002	13.863	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	253	ILE	0	-0.006	-0.001	16.116	0.036	0.036	0.000	0.000	0.000	0.000
127	A	254	HIS	0	-0.027	-0.041	7.329	-0.519	-0.519	0.000	0.000	0.000	0.000
128	A	255	ARG	1	0.789	0.874	12.122	-12.169	-12.169	0.000	0.000	0.000	0.000
129	A	256	ASP	-1	-0.840	-0.926	8.247	17.488	17.488	0.000	0.000	0.000	0.000
130	A	257	ILE	0	0.020	0.021	8.545	1.260	1.260	0.000	0.000	0.000	0.000
131	A	258	LYS	1	0.946	0.976	6.856	-20.555	-20.555	0.000	0.000	0.000	0.000
132	A	259	PRO	0	0.066	0.050	7.034	1.488	1.488	0.000	0.000	0.000	0.000
133	A	260	GLU	-1	-0.959	-0.997	4.794	26.134	26.279	-0.001	-0.011	-0.133	0.000
134	A	261	ASN	0	-0.140	-0.058	2.814	1.304	2.961	0.900	-0.866	-1.691	0.002
135	A	262	LEU	0	-0.019	-0.011	3.868	-1.628	-1.392	0.000	0.008	-0.244	0.000
136	A	263	LEU	0	-0.033	-0.019	2.661	-2.501	1.777	7.592	-2.381	-9.490	0.023
137	A	264	LEU	0	0.026	0.024	5.242	-3.920	-3.920	0.000	0.000	0.000	0.000
138	A	265	GLY	0	-0.005	-0.009	5.353	2.108	2.108	0.000	0.000	0.000	0.000
139	A	266	SER	0	-0.020	-0.025	7.427	0.658	0.658	0.000	0.000	0.000	0.000
140	A	267	ALA	0	-0.061	-0.018	9.003	-0.165	-0.165	0.000	0.000	0.000	0.000
141	A	268	GLY	0	-0.011	0.001	10.003	-0.707	-0.707	0.000	0.000	0.000	0.000
142	A	269	GLU	-1	-0.825	-0.909	10.416	20.800	20.800	0.000	0.000	0.000	0.000
143	A	270	LEU	0	0.011	0.005	9.462	2.103	2.103	0.000	0.000	0.000	0.000
144	A	271	LYS	1	0.767	0.866	7.010	-21.930	-21.930	0.000	0.000	0.000	0.000
145	A	272	ILE	0	0.017	0.011	6.545	1.969	1.969	0.000	0.000	0.000	0.000
146	A	273	ALA	0	-0.021	-0.017	2.956	-1.783	-0.706	0.475	-0.604	-0.947	0.004
147	A	274	ASP	-1	-0.872	-0.904	2.399	19.773	20.959	1.117	-0.754	-1.549	0.009
148	A	275	PHE	0	0.039	0.006	3.926	-1.326	-1.122	0.007	-0.063	-0.149	0.000
149	A	276	GLY	0	0.020	0.018	6.677	-1.095	-1.095	0.000	0.000	0.000	0.000
150	A	277	TRP	0	-0.076	-0.052	8.503	-1.010	-1.010	0.000	0.000	0.000	0.000
151	A	278	SER	0	-0.040	0.008	10.586	-0.786	-0.786	0.000	0.000	0.000	0.000
152	A	279	VAL	0	-0.111	-0.067	12.401	-0.330	-0.330	0.000	0.000	0.000	0.000
153	A	280	HIS	0	0.034	0.016	16.018	0.196	0.196	0.000	0.000	0.000	0.000
154	A	281	ALA	0	-0.001	0.047	19.265	-0.148	-0.148	0.000	0.000	0.000	0.000
155	A	282	PRO	0	0.012	-0.032	21.567	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	283	SER	0	0.001	0.001	19.993	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	284	SER	0	0.051	0.009	22.662	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	285	ARG	1	0.869	0.959	16.924	-11.045	-11.045	0.000	0.000	0.000	0.000
159	A	286	ARG	1	1.076	1.049	21.927	-8.762	-8.762	0.000	0.000	0.000	0.000
160	A	287	THR	0	-0.051	-0.038	16.380	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	288	THR	0	0.037	0.003	19.671	0.031	0.031	0.000	0.000	0.000	0.000
162	A	289	LEU	0	-0.014	0.006	16.429	0.499	0.499	0.000	0.000	0.000	0.000
163	A	290	CYS	0	-0.026	-0.007	15.079	0.041	0.041	0.000	0.000	0.000	0.000
164	A	291	GLY	0	0.007	0.015	12.951	0.228	0.228	0.000	0.000	0.000	0.000
165	A	292	THR	0	-0.030	-0.022	11.950	-0.897	-0.897	0.000	0.000	0.000	0.000
166	A	293	LEU	0	0.018	-0.001	14.314	0.038	0.038	0.000	0.000	0.000	0.000
167	A	294	ASP	-1	-0.844	-0.914	14.496	14.226	14.226	0.000	0.000	0.000	0.000
168	A	295	TYR	0	-0.064	-0.094	11.795	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	296	LEU	0	-0.017	-0.005	14.811	-0.256	-0.256	0.000	0.000	0.000	0.000
170	A	297	PRO	0	0.013	0.020	17.119	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	298	PRO	0	0.037	0.002	20.481	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	299	GLU	-1	-0.770	-0.883	22.508	9.974	9.974	0.000	0.000	0.000	0.000
173	A	300	MET	0	-0.020	-0.001	16.127	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	301	ILE	0	0.010	0.012	19.836	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	302	GLU	-1	-0.903	-0.939	21.998	8.688	8.688	0.000	0.000	0.000	0.000
176	A	303	GLY	0	-0.064	-0.030	23.667	-0.286	-0.286	0.000	0.000	0.000	0.000
177	A	304	ARG	1	0.824	0.921	24.666	-8.956	-8.956	0.000	0.000	0.000	0.000
178	A	305	MET	0	-0.012	-0.009	24.423	0.184	0.184	0.000	0.000	0.000	0.000
179	A	306	HIS	0	-0.023	-0.021	19.803	0.314	0.314	0.000	0.000	0.000	0.000
180	A	307	ASP	-1	-0.841	-0.932	21.962	9.507	9.507	0.000	0.000	0.000	0.000
181	A	308	GLU	-1	-0.800	-0.938	19.491	10.312	10.312	0.000	0.000	0.000	0.000
182	A	309	LYS	1	0.808	0.921	19.647	-9.128	-9.128	0.000	0.000	0.000	0.000
183	A	310	VAL	0	0.009	0.011	16.582	0.127	0.127	0.000	0.000	0.000	0.000
184	A	311	ASP	-1	-0.722	-0.851	14.861	13.419	13.419	0.000	0.000	0.000	0.000
185	A	312	LEU	0	-0.024	-0.012	16.853	0.380	0.380	0.000	0.000	0.000	0.000
186	A	313	TRP	0	0.021	0.019	17.954	-0.164	-0.164	0.000	0.000	0.000	0.000
187	A	314	SER	0	-0.028	-0.033	14.025	0.106	0.106	0.000	0.000	0.000	0.000
188	A	315	LEU	0	-0.001	0.012	15.550	0.604	0.604	0.000	0.000	0.000	0.000
189	A	316	GLY	0	0.031	0.016	16.802	0.236	0.236	0.000	0.000	0.000	0.000
190	A	317	VAL	0	-0.028	-0.012	15.360	0.078	0.078	0.000	0.000	0.000	0.000
191	A	318	LEU	0	-0.008	-0.005	11.068	0.390	0.390	0.000	0.000	0.000	0.000
192	A	319	CYS	0	-0.042	0.001	15.175	0.444	0.444	0.000	0.000	0.000	0.000
193	A	320	TYR	0	0.005	-0.019	18.201	0.085	0.085	0.000	0.000	0.000	0.000
194	A	321	GLU	-1	-0.800	-0.864	13.515	18.638	18.638	0.000	0.000	0.000	0.000
195	A	322	PHE	0	-0.028	-0.025	11.777	0.803	0.803	0.000	0.000	0.000	0.000
196	A	323	LEU	0	0.027	0.025	16.836	0.161	0.161	0.000	0.000	0.000	0.000
197	A	324	VAL	0	-0.056	-0.040	20.040	-0.302	-0.302	0.000	0.000	0.000	0.000
198	A	325	GLY	0	0.021	0.014	17.710	-0.138	-0.138	0.000	0.000	0.000	0.000
199	A	326	LYS	1	0.857	0.926	16.275	-16.349	-16.349	0.000	0.000	0.000	0.000
200	A	327	PRO	0	0.040	0.035	15.595	-0.541	-0.541	0.000	0.000	0.000	0.000
201	A	328	PRO	0	0.026	0.004	17.521	-0.348	-0.348	0.000	0.000	0.000	0.000
202	A	329	PHE	0	-0.036	-0.048	19.860	-0.604	-0.604	0.000	0.000	0.000	0.000
203	A	330	GLU	-1	-0.881	-0.935	17.618	14.861	14.861	0.000	0.000	0.000	0.000
204	A	331	ALA	0	0.005	-0.009	20.334	-0.606	-0.606	0.000	0.000	0.000	0.000
205	A	332	ASN	0	-0.013	0.001	21.001	0.824	0.824	0.000	0.000	0.000	0.000
206	A	333	THR	0	-0.044	0.001	22.372	0.045	0.045	0.000	0.000	0.000	0.000
207	A	334	TYR	0	0.075	0.022	19.133	-0.150	-0.150	0.000	0.000	0.000	0.000
208	A	335	GLN	0	0.019	-0.008	21.795	0.118	0.118	0.000	0.000	0.000	0.000
209	A	336	GLU	-1	-0.928	-0.979	24.917	10.240	10.240	0.000	0.000	0.000	0.000
210	A	337	THR	0	0.089	0.057	19.234	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	338	TYR	0	-0.017	-0.014	22.640	-0.190	-0.190	0.000	0.000	0.000	0.000
212	A	339	LYS	1	0.899	0.955	23.712	-9.050	-9.050	0.000	0.000	0.000	0.000
213	A	340	ARG	1	0.950	0.986	23.804	-11.043	-11.043	0.000	0.000	0.000	0.000
214	A	341	ILE	0	0.039	0.040	19.422	-0.161	-0.161	0.000	0.000	0.000	0.000
215	A	342	SER	0	-0.052	-0.018	23.713	-0.281	-0.281	0.000	0.000	0.000	0.000
216	A	343	ARG	1	0.895	0.943	26.541	-8.675	-8.675	0.000	0.000	0.000	0.000
217	A	344	VAL	0	-0.041	-0.023	25.342	-0.132	-0.132	0.000	0.000	0.000	0.000
218	A	345	GLU	-1	-0.957	-0.977	26.772	8.908	8.908	0.000	0.000	0.000	0.000
219	A	346	PHE	0	-0.019	-0.003	24.398	0.354	0.354	0.000	0.000	0.000	0.000
220	A	347	THR	0	-0.028	-0.015	26.355	-0.330	-0.330	0.000	0.000	0.000	0.000
221	A	348	PHE	0	0.036	0.019	24.906	0.411	0.411	0.000	0.000	0.000	0.000
222	A	349	PRO	0	0.036	0.033	25.295	-0.374	-0.374	0.000	0.000	0.000	0.000
223	A	350	ASP	-1	-0.878	-0.960	28.445	9.474	9.474	0.000	0.000	0.000	0.000
224	A	351	PHE	0	-0.066	-0.035	23.852	-0.130	-0.130	0.000	0.000	0.000	0.000
225	A	352	VAL	0	-0.030	0.004	24.870	0.182	0.182	0.000	0.000	0.000	0.000
226	A	353	THR	0	0.044	-0.006	27.608	-0.549	-0.549	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.926	-0.968	28.986	8.925	8.925	0.000	0.000	0.000	0.000
228	A	355	GLY	0	0.075	0.036	29.654	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	356	ALA	0	0.040	0.021	24.879	0.060	0.060	0.000	0.000	0.000	0.000
230	A	357	ARG	1	0.823	0.896	25.843	-9.822	-9.822	0.000	0.000	0.000	0.000
231	A	358	ASP	-1	-0.780	-0.846	27.774	9.109	9.109	0.000	0.000	0.000	0.000
232	A	359	LEU	0	0.010	0.011	22.395	-0.094	-0.094	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.009	-0.004	21.832	0.026	0.026	0.000	0.000	0.000	0.000
234	A	361	SER	0	-0.034	-0.023	24.124	-0.100	-0.100	0.000	0.000	0.000	0.000
235	A	362	ARG	1	0.768	0.862	26.917	-9.156	-9.156	0.000	0.000	0.000	0.000
236	A	363	LEU	0	-0.012	0.000	20.688	-0.168	-0.168	0.000	0.000	0.000	0.000
237	A	364	LEU	0	-0.017	0.001	20.390	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	365	LYS	1	0.959	0.981	24.053	-9.165	-9.165	0.000	0.000	0.000	0.000
239	A	366	HIS	0	0.005	-0.003	25.843	0.050	0.050	0.000	0.000	0.000	0.000
240	A	367	ASN	0	0.007	0.008	27.096	0.166	0.166	0.000	0.000	0.000	0.000
241	A	368	PRO	0	0.081	0.034	25.063	0.005	0.005	0.000	0.000	0.000	0.000
242	A	369	SER	0	-0.058	-0.035	26.564	0.065	0.065	0.000	0.000	0.000	0.000
243	A	370	GLN	0	-0.028	-0.025	29.265	0.030	0.030	0.000	0.000	0.000	0.000
244	A	371	ARG	1	0.728	0.857	22.200	-10.133	-10.133	0.000	0.000	0.000	0.000
245	A	372	PRO	0	0.078	0.053	24.749	-0.169	-0.169	0.000	0.000	0.000	0.000
246	A	373	MET	0	-0.066	-0.041	24.955	0.268	0.268	0.000	0.000	0.000	0.000
247	A	374	LEU	0	0.049	0.016	19.002	0.072	0.072	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.890	0.962	22.897	-9.963	-9.963	0.000	0.000	0.000	0.000
249	A	376	GLU	-1	-0.769	-0.896	25.902	8.953	8.953	0.000	0.000	0.000	0.000
250	A	377	VAL	0	-0.034	-0.013	20.949	0.053	0.053	0.000	0.000	0.000	0.000
251	A	378	LEU	0	-0.045	-0.037	20.838	0.066	0.066	0.000	0.000	0.000	0.000
252	A	379	GLU	-1	-0.946	-0.971	24.261	9.107	9.107	0.000	0.000	0.000	0.000
253	A	380	HIS	0	-0.022	0.001	26.138	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	381	PRO	0	0.031	0.013	27.663	0.244	0.244	0.000	0.000	0.000	0.000
255	A	382	TRP	0	-0.013	-0.029	22.035	0.198	0.198	0.000	0.000	0.000	0.000
256	A	383	ILE	0	0.008	0.014	21.658	0.363	0.363	0.000	0.000	0.000	0.000
257	A	384	THR	0	-0.054	-0.036	25.014	0.106	0.106	0.000	0.000	0.000	0.000
258	A	385	ALA	0	-0.027	-0.010	27.417	0.018	0.018	0.000	0.000	0.000	0.000
259	A	386	ASN	0	-0.099	-0.060	24.656	0.064	0.064	0.000	0.000	0.000	0.000
260	A	387	SER	-1	-0.901	-0.930	22.147	13.225	13.225	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #261(A:1:0C8)